(S)-2-methoxy-2-(3-methoxy-5-(trifluoromethoxy)phenyl)-N-(5-((R)-1-(pyridazin-3-yl)pyrrolidin-3-ylamino)-1,3,4-thiadiazol-2-yl)acetamide

ID: ALA4557531

PubChem CID: 129161488

Max Phase: Preclinical

Molecular Formula: C21H22F3N7O4S

Molecular Weight: 525.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(OC(F)(F)F)cc([C@H](OC)C(=O)Nc2nnc(N[C@@H]3CCN(c4cccnn4)C3)s2)c1

Standard InChI:  InChI=1S/C21H22F3N7O4S/c1-33-14-8-12(9-15(10-14)35-21(22,23)24)17(34-2)18(32)27-20-30-29-19(36-20)26-13-5-7-31(11-13)16-4-3-6-25-28-16/h3-4,6,8-10,13,17H,5,7,11H2,1-2H3,(H,26,29)(H,27,30,32)/t13-,17+/m1/s1

Standard InChI Key:  ZFCXIZUETUNJKI-DYVFJYSZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4557531

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 525.51

Molecular Weight (Monoisotopic): 525.1406

AlogP: 3.25

#Rotatable Bonds: 9

Polar Surface Area: 123.62

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.78

CX Basic pKa: 4.03

CX LogP: 3.12

CX LogD: 2.48

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.43

Np Likeness Score: -1.82

References

1. Zimmermann SC, Duvall B, Tsukamoto T..  (2018)  Recent Progress in the Discovery of Allosteric Inhibitors of Kidney-Type Glutaminase.,  62  (1): [PMID:29969024] [10.1021/acs.jmedchem.8b00327]

Source

Source(1):

• Scientific Literature